(3R,5S)-N-[2-(2-ethoxyphenyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 844081
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2c(OCC)cccc2)CNC1)N1CCCC1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-27-19-8-4-3-7-16(19)9-10-23-20(25)17-13-18(15-22-14-17)21(26)24-11-5-6-12-24/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: YYHBTOYITNZMBS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(2-ethoxyphenyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(2-ethoxyphenyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(2-ethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 105.4621 cm^3
• 极化性: 41.11409 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.736457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9450397
• LogD (pH = 7.4): -0.46893898
• Log P: 1.090003

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.29